First-principles investigation of the early 3d transition metal diatomic chlorides and their ions, ScCl0= TiCl0, ±, VCl0' and CrCl0±

Journal of Physical Chemistry A

Volumn 113, Issue 24, 2009, Pages 6818-6840

  Kardahakis, Stavros ^a   Mavridis, Aristides ^a  

^a UNIVERSITY OF ATHENS   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

3D TRANSITION METALS; AB INITIO; CORRELATION CONSISTENT BASIS SETS; COUPLED-CLUSTER METHODS; EXPERIMENTAL DATA; FIRST-PRINCIPLES INVESTIGATIONS; MOLECULAR SPECIES; MULTI REFERENCE; POTENTIAL ENERGY CURVES; SPECTROSCOPIC PARAMETERS; TOTAL ENERGY;

CHLORINE COMPOUNDS; CHROMIUM; SCANDIUM; SCANDIUM COMPOUNDS;

POTENTIAL ENERGY;

EID: 67049162127     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp901225y     Document Type: Article

References (76)

1. See for instance: Stanton, J. F.; Gauss, T. Advances in Chemical Physics; Prigogine, I., Rice, S. A., Eds.; Wiley; New York, 2003; p 101, and references therein.
2. Harrison, J. F. Chem. Rev. 2000, 100, 679.
3. Koukounas, C.; Kardahakis, S.; Mavridis, A. J. Chem. Phys. 2004, 120, 11500.
4. Koukounas, C.; Mavridis, A. J. Phys. Chem. A 2008, 112, 1123511250.
5. Kardahakis, S.; Koukounas, C.; Mavridis, A. J. Chem. Phys. 2005, 122, 054312.
6. (a) Balabanov, N.; Peterson, K. A. J. Chem. Phys. 2005, 123, 064107.
7. (b) Balabanov, N.; Peterson, K. A. J. Chem. Phys. 2006, 125, 074110.
8. (a) Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007;
9. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358.
10. (b) Peterson, K. A.; Dunning, T. H., Jr. J. Chem. Phys. 2002, 117, 10548.
11. Douglas, M.; Kroll, N. M. Ann.Phys. (N.Y.) 1974, 82, 89.
12. Hess, B. A. Phys. Rev. A: At. Mol Opt. Phys. 1985, 32, 756.
13. Hess, B. A. Phys. Rev. A: At. Mol. Opt. Phys. 1986, 33, 3742.
14. de Jong, W. A.; Harrison, R. J.; Dixon, D. A. J. Chem. Phys. 2001, 114, 48.
15. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
16. Watts, J. D.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 87.18.
17. Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 1993,9, 5219.
18. Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem, Phys. 2000, 112, 3106E.
19. Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1988, 89, 5803.
20. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1988, 145, 514.
21. Jansen, H. B.; Ross, P. Chem. Phys. Lett. 1969,3, 140.
22. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
23. MOLPRO 2000 is a package of ab initio programs designed by H.-J. Werner and P. J. Knowles, version 2002.6;
24. (a) Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Knowles, P. J.; Korona, T.; Lindh, R.; Lloyd, A. M.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Werner, H.-J.
25. ACESII is a program product of Quantum Theory Project, University of Florida; J. F. Stanton, J. Gauss, J. D. Watts, et al. Integral packages included are VMOL (J. Almlöf and P. R. Taylor); VPROPS (P. R. Taylor); and ABACUS (T. Helgaker, H. J. Aa. Jensen, P. Jøørgensen, J. Olsen, and P. R. Taylor).
26. Ralchenko, Yu.; Kramida, A. E.; Reader, J. and NIST ASD Team (2008). NIST Atomic Spectra Database (version 3.1.5), [Online], Available; http://physics.nist.gov/asd3 [2009, January 31]. National Institute of Standards and Technology, Gaithersburg, MD.
27. Berzinsh, U.; Gustafsson, M.; Hanstorp, D.; Klinkmiiller, A.; Ljungblad, U.; Mârtensson-Pendrill, A. M. Phys. Rev. A 1995, 51, 231.
28. Taher, F.; Effantin, C.; Bernard, A.; d'Incan, J.; Verges, J.; Shenyavskaya, E. A. J. Mol. Spectrosc. 1997, 184, 880, and references therein.
29. Taller, F.; Effantin, C.; Bernard, A.; d'Incan, J.; Shenyavskaya, E. A.; Vergès, J. J. Mol. Spectrosc. 1996, 179, 223.
30. Adam, A. G.; Peers, J. R. D. J. Mol. Spectrosc. 1997, 182, 215.
31. Lin, W.; Beaton, S. A.; Evans, C. J.; Gerry, M, C. L. J. Mol. Spectrosc 2000, 199, 275.
32. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure: IV Constants of Diatomic Molecules; Van Nostrand, Reinhold: New York, 1979,
33. de Blasi Bourdon, E. B.; Prince, R. H. Surf. Sci. 1984, 144, 581.
34. Langhoff, S. R.; Bauschlicher, C. W., Jr.; Partridge, H. J. Chem. Phys. 1988, 89, 396.
35. Boutassetta, N.; Allouche, A. R.; Aubert-Frécon, M. J. Phys. B: At. Mol. Opt. Phys. 1996, 29, 1637.
36. Taher-Mansour, F.; Allouche, A.; Korek, M. J. J. mol., Spectrosc. 2008, 248, 6125.
37. Tzeli, D.; Mavridis, A. J. chem. Phys. 2003,118, 4984.
38. Ibid. 2005, 122, 056101.
39. Shenyavskaya, E. A.; Lebeault-Dorget, M.-A.; Effantin, C.; d'Incan, J.; Bernard, A.; Verges, J. J. Mol, Spectrosc. 1995, 171, 309.
40. Effantin, C; Shenyavskaya, E. A.; d'Incan, J.; Bernard, A.; Topouzkhanian, A.; Wannous, G. J. Mol. Spectrosc 1997, 185, 249.
41. Kaledin, L. A.; McCord, J. E.; Heaven, M. C. J. Mol. Spectrosc. 1995, 171, 569.
42. Lebeault-Dorget, M.-A.; Effantin, C; d'Incan, J.; Bernard, A.; Shenyavskaya, E. A.; Verges, J. J. Chem. Phys. 1995, 102, 708.
43. Shenyavskaya, E. A.; Ross, A. J.; Topouzkhanian, A.; Wannous, G. J. Mol. Spectrosc. 1993, 162, 327.
44. (a) Hildenbrand, D. L. J. Phys. Chem. A 2009, 113, 1472.
45. (b) ibid. 2008, 112, 3813.
46. Ram, R. S.; Bernath, P. F. J. Mol. Spectrosc. 1997, 186, 113.
47. Maeda, A.; Hirao, T.; Bernath, P. F.; Amano, T. J. Mol Spectrosc. 2001, 210, 250, and references therein.
48. Adam, A. G.; Hopkins, W. S.; Sha, W.; Tokaryk, D. W. J. Mol. Spectrosc. 2006, 236, 42.
49. Ram, R. S.; Bernath, P. F. J. Mol. Spectrosc. 1999, 195, 299.
50. Boldyrev, A. I.; Simons, J. J. Mol. Spectrosc 1998, 188, 38.
51. Bauschlicher, C. W. Theor. Chem. Acc 1999, 103, 141.
52. Sakai, Y.; Mogi, K.; Miyoshi, E. J. Chem. Phys. 1999, 111, 3989.
53. Focsa, C.; Bencheikh, M.; Pettersson, G. M. J. Phys. B: At. Mol Opt. Phys. 1998, 31, 2857.
54. Ram, R. S.; Bernath, P. F. J. Mol. Spectrosc, 2004, 227, 43.
55. Imajo, T.; Wang, D. B.; Tanaka, K.; Tanaka, T. J. Mol. Spectrosc. 2000, 203, 216.
56. Iacocca, D.; Chatalic, A.; Deshamps, P.; Pannetier, G. Compt. Rend. C 1970; 271, 669.
57. Ram, R. S.; Bernath, P. F.; Davis, S. P. J. Chem. Phys. 2001, 114, 4457.
58. Ram, R. S.; Liévin, J.; Bernath, P. F.; Davis, S. P. J. Mol. Spectrosc. 2003, 217, 186.
59. Hildenbrand, D. L.; Lau, K. H.; Perez-Mariano, J.; Sanjurjo, A.J. Phys. Chem. A 2008, 112, 9978.
60. Dolg, M.; Wedig, C. I.; Stall, H.; Preuss, H. J. Chem. Phys. 1987, 86, 866.
61. Bergner, A.; Dolg, M.; Kuechle, W.; Stoll, H.; Preuss, H. Mol. Phys. 1993, 80, 1431.
62. Rao, V. R.; Rao, K. R. Indian J. Phys. 1949, 23, 508.
63. Bulewicz, E. M.; Phillips, L. F.; Sugden, T. M. Trans. Faraday Soc. 1961, 57, 921.
64. Milushin, M. I.; Gorokhov, L. N. Russ. J. Phys. Chem. 1988, 62, 387,
65. as cited by Hildenbrand, D. L. J. Chem. Phys. 1995, 103, 2634.
66. Oike, T.; Okabayashi, T.; Taminoto, M. Astrophys. J. 1995, 445, L67.
67. Bencheikh, M.; Koivisto, R.; Launila, O.; Flament, J. P. J. Chem. Phys. 1997, 106, 6231.
68. Oike, T.; Okabayashi, T.; Tanimoto, M. J. Chem. Phys. 1998,109, 3501.
69. Koivisto, R.; Launila, O.; Schimmelpfennig, B.; Simard, B.; Wahlgren, U. J. Chem. Phys. 2001, 114, 8855.
70. Harrison, J. F.; Hutchison, J. H. Mol. Phys. 1999, 97, 1009.
71. Nielsen, I. M. B.; Allendorf, M. D. J. Phys. Chem. A 2005, 109, 928.
72. Alvarado-Swaisgood, A. E.; Harrison, J. F. J. Phys. Chem. 1988, 92, 5896.
73. Balfour, W. J.; Chandrasekhar, K. S. J. Mol. Spectrosc. 1990,139, 245.
74. Halfen, D. T.; Ziurys, L. M. J. Mol Spectrosc. 2005, 234, 34, and references therein.
75. Kneen, K. R.; Leroi, G. E.; Allison, J. Int. J. Mass Spectrom. 1999, 182/183, 163.
76. Focsa, C.; Pinchemel, B.; Féménias, J.-L.; Huet, T. R. J. Chem. Phys. 1997, 107, 10365.